PubChemLite - Xj83r4lq52 (C18H19ClF4N4O5)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](NC[C@H]1NC(=O)COC2=CC(=C(C=C2)Cl)F)C3=NN=C(O3)OCCOC(F)(F)F

InChI

InChI=1S/C18H19ClF4N4O5/c19-12-3-2-11(7-13(12)20)30-9-15(28)25-10-1-4-14(24-8-10)16-26-27-17(32-16)29-5-6-31-18(21,22)23/h2-3,7,10,14,24H,1,4-6,8-9H2,(H,25,28)/t10-,14+/m0/s1

InChIKey

WPGMYLIESAIOHF-IINYFYTJSA-N

Compound name

2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	483.10530	202.7
[M+Na]+	505.08724	208.5
[M-H]-	481.09074	202.4
[M+NH4]+	500.13184	206.0
[M+K]+	521.06118	203.9
[M+H-H2O]+	465.09528	189.1
[M+HCOO]-	527.09622	207.8
[M+CH3COO]-	541.11187	230.4
[M+Na-2H]-	503.07269	201.3
[M]+	482.09747	201.4
[M]-	482.09857	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.10530

202.7

[M+Na]+

505.08724

208.5

[M-H]-

481.09074

202.4

[M+NH4]+

500.13184

206.0

[M+K]+

521.06118

203.9

[M+H-H2O]+

465.09528

189.1

[M+HCOO]-

527.09622

207.8

[M+CH3COO]-

541.11187

230.4

[M+Na-2H]-

503.07269

201.3

[M]+

482.09747

201.4

[M]-

482.09857

201.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Xj83r4lq52

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe